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BaPu2N3

Alexandria ALEX

Alex-ID: agm005754932 · Space group: I4/mmm (#139)

Basic Information

Formula
BaPu2N3
Alex-ID
agm005754932
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.40
ų
Cell a
4.2217
Å
Cell b
4.2438
Å
Cell c
12.6924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu2N3
Ba
2.00 · 16.7%
Pu
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2318
eV/atom
Corrected total energy
-123.6693
eV
Raw total energy
-123.6693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.9544
Total magnetisation
18.0010
μB

Additional Information

Prototype ID

AB2C3_2060_spg12

Decomposition

BaPu2N3

Computed at

2023-08-23 19:49:28.016633

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754932).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005754932
data_agm005754932
_cell_length_a     4.22173
_cell_length_b     4.24384
_cell_length_c     12.69236
_cell_angle_alpha  89.99951
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.40018
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.25000 0.74987 0.25000 1.00000
  Ba2 Ba 0.75000 0.25013 0.75000 1.00000
  Pu1 Pu 0.25000 0.75007 0.92825 1.00000
  Pu2 Pu 0.75000 0.24993 0.07175 1.00000
  Pu3 Pu 0.75000 0.24993 0.42825 1.00000
  Pu4 Pu 0.25000 0.75007 0.57175 1.00000
  N1 N 0.75000 0.24900 0.25000 1.00000
  N2 N 0.25000 0.75100 0.75000 1.00000
  N3 N 0.75000 0.75007 0.00107 1.00000
  N4 N 0.25000 0.24993 0.99893 1.00000
  N5 N 0.25000 0.24993 0.50107 1.00000
  N6 N 0.75000 0.75007 0.49893 1.00000
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